(7S)-7-(2-fluorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

C17H12FIN4 — CID 136736441

IUPAC(7S)-7-(2-fluorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccccc1[C@@H]1C=C(c2ccc(I)cc2)Nc2ncnn21
InChIInChI=1S/C17H12FIN4/c18-14-4-2-1-3-13(14)16-9-15(11-5-7-12(19)8-6-11)22-17-20-10-21-23(16)17/h1-10,16H,(H,20,21,22)/t16-/m0/s1
InChIKeyQYHPDJKRUQQOSQ-INIZCTEOSA-N
MW418.21 g/mol
LogP4.08
Rot. Bonds2

About (7S)-7-(2-fluorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine

(7S)-7-(2-fluorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 136736441) has the molecular formula C17H12FIN4 and a molecular weight of 418.21 g/mol. Its IUPAC name is (7S)-7-(2-fluorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name(7S)-7-(2-fluorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID136736441
Molecular FormulaC17H12FIN4
Molecular Weight418.21 g/mol
Exact Mass418.01
IUPAC Name(7S)-7-(2-fluorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFc1ccccc1[C@@H]1C=C(c2ccc(I)cc2)Nc2ncnn21
InChIInChI=1S/C17H12FIN4/c18-14-4-2-1-3-13(14)16-9-15(11-5-7-12(19)8-6-11)22-17-20-10-21-23(16)17/h1-10,16H,(H,20,21,22)/t16-/m0/s1
InChIKeyQYHPDJKRUQQOSQ-INIZCTEOSA-N
XLogP4.08
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.21
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

7-(2-fluorophenyl)-5-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2967400
(7R)-7-(2-chlorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136904917
(7R)-5-(4-iodophenyl)-7-(2-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136736430
(7R)-7-(2-fluorophenyl)-5-(4-iodophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136878366
7-(2,3-dimethoxyphenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3335867
(7S)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136918178
2-[(7R)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenol
CID 136829120
(7S)-7-(2-chlorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135617920
(7R)-7-(3,4-difluorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 135681085
(7S)-7-(2,4-difluorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2537759
(7S)-7-(4-fluorophenyl)-5-(4-phenylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2036282
(7S)-5-(3,4-dimethylphenyl)-7-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136852499

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2-fluorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of (7S)-7-(2-fluorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine (CID 136736441) is (7S)-7-(2-fluorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for (7S)-7-(2-fluorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for (7S)-7-(2-fluorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is Fc1ccccc1[C@@H]1C=C(c2ccc(I)cc2)Nc2ncnn21.
What is the InChIKey of (7S)-7-(2-fluorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is QYHPDJKRUQQOSQ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H12FIN4/c18-14-4-2-1-3-13(14)16-9-15(11-5-7-12(19)8-6-11)22-17-20-10-21-23(16)17/h1-10,16H,(H,20,21,22)/t16-/m0/s1.
What are the key properties of (7S)-7-(2-fluorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine?
(7S)-7-(2-fluorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 418.21 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2-fluorophenyl)-5-(4-iodophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136736441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).